3-[(3R,7S,8aS)-1,4-dioxo-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,5-dimethylphenyl)urea

• ChemBase编号: 330097
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(cc(c1)C)C)C(C)C
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-10(2)16-18(25)23-9-14(8-15(23)17(24)22-16)21-19(26)20-13-6-11(3)5-12(4)7-13/h5-7,10,14-16H,8-9H2,1-4H3,(H,22,24)(H2,20,21,26)/t14-,15-,16+/m0/s1
• InChIKey: LUXXYIHPBHDUJM-HRCADAONSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,7S,8aS)-1,4-dioxo-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,5-dimethylphenyl)urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-isopropyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,5-dimethylphenyl)urea
• 别名: N-(3,5-dimethylphenyl)-N'-[(3R,7S,8aS)-3-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 11.068194
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5859307
• LogD (pH = 7.4): 1.5858492
• Log P: 1.5859318
• 摩尔折射率: 98.9129 cm^3
• 极化性: 37.437386 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.5
• LOG S: -2.71
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2